1-(2-methyl-1,3-thiazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 411079
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cn[nH]3)CCC2)sc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C20H22N4OS/c1-13-5-7-15(8-6-13)17-10-22-23-19(17)16-4-3-9-24(12-16)20(25)18-11-21-14(2)26-18/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,22,23)
• InChIKey: KKFOUEOJCJITKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-5-carbonyl)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-5-carbonyl)-3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8049707
• LogD (pH = 7.4): 2.8051567
• Log P: 2.8051593
• 摩尔折射率: 104.8691 cm^3
• 极化性: 40.301716 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3